TY - JOUR
T1 - Critical test of bead-spring model to resolve the scaling laws of polymer melts
T2 - A molecular dynamics study
AU - Takahashi, Kazuaki
AU - Yamato, Nobuyoshi
AU - Yasuoka, Kenji
AU - Masubuchi, Yuichi
N1 - Funding Information:
K.Z.T. was partially supported by Grant-in-Aid for Scientific Research (KAKENHI) [garnt number 16H06071] from the Japan Society for the Promotion of Science (JSPS).
Publisher Copyright:
© 2017 Informa UK Limited, trading as Taylor & Francis Group.
PY - 2017
Y1 - 2017
N2 - To examine the intrinsic nature of the bead-spring Kremer-Grest (KG) model, long-time molecular dynamics simulations are performed. Certain scaling laws for representative polymer properties are compared with theoretical predictions. The results for static properties satisfy the expected static Gaussian nature, irrespective of the chain length. In contrast, the results for the dynamic properties of short chains show a clear discrepancy from theoretical predictions that assume ideal chain motion. This is clear evidence that the Gaussian nature of the dynamics of short chains is not necessarily established for the actual KG model, despite it being designed to have Gaussian characteristics by virtue of its stochastic equations of motion. This intrinsic nature of the KG model should be considered carefully when using this model for applications that involve relatively short chains.
AB - To examine the intrinsic nature of the bead-spring Kremer-Grest (KG) model, long-time molecular dynamics simulations are performed. Certain scaling laws for representative polymer properties are compared with theoretical predictions. The results for static properties satisfy the expected static Gaussian nature, irrespective of the chain length. In contrast, the results for the dynamic properties of short chains show a clear discrepancy from theoretical predictions that assume ideal chain motion. This is clear evidence that the Gaussian nature of the dynamics of short chains is not necessarily established for the actual KG model, despite it being designed to have Gaussian characteristics by virtue of its stochastic equations of motion. This intrinsic nature of the KG model should be considered carefully when using this model for applications that involve relatively short chains.
KW - Bead-spring model
KW - Molecular dynamics simulations
KW - Polymer melts
KW - Scaling law
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U2 - 10.1080/08927022.2017.1334883
DO - 10.1080/08927022.2017.1334883
M3 - Article
AN - SCOPUS:85020716023
SN - 0892-7022
VL - 43
SP - 1196
EP - 1201
JO - Molecular Simulation
JF - Molecular Simulation
IS - 13-16
ER -